1-cyclohexyl-5-(2-hydroxybenzoyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 232374
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: c1(cn(c(=O)c(c1)C#N)C1CCCCC1)C(=O)c1c(O)cccc1
• Canonical SMILES: N#Cc1cc(cn(c1=O)C1CCCCC1)C(=O)c1ccccc1O
• InChI: InChI=1S/C19H18N2O3/c20-11-13-10-14(18(23)16-8-4-5-9-17(16)22)12-21(19(13)24)15-6-2-1-3-7-15/h4-5,8-10,12,15,22H,1-3,6-7H2
• InChIKey: MRQPLMHVWBPQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-5-(2-hydroxybenzoyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 1-cyclohexyl-5-(2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile
• Synonyms: 1-Cyclohexyl-5-(2-hydroxy-benzoyl)-2-oxo-1,2-dihydro-pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD04621441
• PubChem SID: 164288284
• PubChem CID: 2393419

CALCULATED PROPERTIES

• Acid pKa: 7.2824407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.380338
• LogD (pH = 7.4): 3.0277169
• Log P: 3.3873947
• Molar Refractivity: 90.807 cm^3
• Polarizability: 34.04352 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.131

Product Information

• Purity: 95%